5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide

C16H21NO3 — CID 102700198

IUPAC5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide
SMILESCOC(C)CNC(=O)c1cc(C#CCCO)ccc1C
InChIInChI=1S/C16H21NO3/c1-12-7-8-14(6-4-5-9-18)10-15(12)16(19)17-11-13(2)20-3/h7-8,10,13,18H,5,9,11H2,1-3H3,(H,17,19)
InChIKeyGZOBLCNRMYWJIO-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.49
Rot. Bonds5

About 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide

5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide (PubChem CID 102700198) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide.

Molecular Properties

Compound Name5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide
PubChem CID102700198
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide
SMILESCOC(C)CNC(=O)c1cc(C#CCCO)ccc1C
InChIInChI=1S/C16H21NO3/c1-12-7-8-14(6-4-5-9-18)10-15(12)16(19)17-11-13(2)20-3/h7-8,10,13,18H,5,9,11H2,1-3H3,(H,17,19)
InChIKeyGZOBLCNRMYWJIO-UHFFFAOYSA-N
XLogP1.49
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65311282
N-(2-amino-2-oxoethyl)-5-(4-hydroxybut-1-ynyl)-2-methylbenzamide
CID 65310935
5-(4-hydroxybut-1-ynyl)-2-methyl-N-(2-sulfamoylethyl)benzamide
CID 65311185
5-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)-2-methylbenzamide
CID 65311317
5-(4-hydroxybut-1-ynyl)-N,2-dimethyl-N-(3-methylbutan-2-yl)benzamide
CID 65311375
5-(4-hydroxybut-1-ynyl)-N-(2-hydroxyethyl)-N,2-dimethylbenzamide
CID 65311429
5-(3-hydroxyprop-1-ynyl)-2-methyl-N-propylbenzamide
CID 65310982
N-butan-2-yl-5-(3-hydroxyprop-1-ynyl)-2-methylbenzamide
CID 65311364
4-amino-N-(2-methoxypropyl)-2-methylbenzamide
CID 102694270
2-fluoro-4-(4-hydroxybut-1-ynyl)-N-propan-2-ylbenzamide
CID 60816110
2,5-dichloro-N-(2-methoxypropyl)benzamide
CID 101005301
5-chloro-2-iodo-N-(2-methoxypropyl)benzamide
CID 102795252

Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide?
The IUPAC name of 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide (CID 102700198) is 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide.
What is the SMILES notation for 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide?
The canonical SMILES for 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide is COC(C)CNC(=O)c1cc(C#CCCO)ccc1C.
What is the InChIKey of 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide?
The InChIKey is GZOBLCNRMYWJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12-7-8-14(6-4-5-9-18)10-15(12)16(19)17-11-13(2)20-3/h7-8,10,13,18H,5,9,11H2,1-3H3,(H,17,19).
What are the key properties of 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide?
5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide has a molecular weight of 275.35 g/mol, XLogP of 1.49, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxybut-1-ynyl)-N-(2-methoxypropyl)-2-methylbenzamide is sourced from PubChem (CID 102700198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).